1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

C26H24FN5O2 — CID 135234667

IUPAC1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(F)cc3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H24FN5O2/c1-2-22(33)31-14-3-4-21(31)26-30-23(24-25(28)29-13-15-32(24)26)18-7-11-20(12-8-18)34-16-17-5-9-19(27)10-6-17/h2,5-13,15,21H,1,3-4,14,16H2,(H2,28,29)/t21-/m0/s1
InChIKeyNAFBQPOBRXGLIG-NRFANRHFSA-N
MW457.51 g/mol
LogP4.55
Rot. Bonds6

About 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135234667) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID135234667
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Name1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(F)cc3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H24FN5O2/c1-2-22(33)31-14-3-4-21(31)26-30-23(24-25(28)29-13-15-32(24)26)18-7-11-20(12-8-18)34-16-17-5-9-19(27)10-6-17/h2,5-13,15,21H,1,3-4,14,16H2,(H2,28,29)/t21-/m0/s1
InChIKeyNAFBQPOBRXGLIG-NRFANRHFSA-N
XLogP4.55
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 135234667) is 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(F)cc3)cc2)c2c(N)nccn12.
What is the InChIKey of 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NAFBQPOBRXGLIG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24FN5O2/c1-2-22(33)31-14-3-4-21(31)26-30-23(24-25(28)29-13-15-32(24)26)18-7-11-20(12-8-18)34-16-17-5-9-19(27)10-6-17/h2,5-13,15,21H,1,3-4,14,16H2,(H2,28,29)/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 457.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135234667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).